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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2MgSi by Materials Project

Li2MgSi crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one Li7(MgSi)4 framework. In the Li7(MgSi)4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Si4- atoms to form distorted LiSi4 tetrahedra that share corners with six equivalent MgSi4 tetrahedra, corners with ten equivalent LiSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Si4- atom. The Li–Si bond length is 2.78 Å. Mg2+ is bonded to four Si4- atoms to form MgSi4 tetrahedra that share corners with six equivalent LiSi4 tetrahedra, corners with ten equivalent MgSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to fourteen Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgSi by Materials Project

Li2MgSi is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one LiMgSi framework. In the LiMgSi framework, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent MgSi4 tetrahedra, corners with twelve equivalent LiSi4 tetrahedra, and edges with six equivalent MgSi4 tetrahedra. All Li–Si bond lengths are 2.76 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra, corners with twelve equivalent MgSi4 tetrahedra, and edges with six equivalent LiSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgSi by Materials Project

Li2MgSi crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Li1+ and four equivalent Si4- atoms to form distorted LiLi4Si4 tetrahedra that share corners with sixteen MgSi4 tetrahedra and edges with six equivalent LiSi4 tetrahedra. All Li–Li bond lengths are 2.51 Å. All Li–Si bond lengths are 2.73 Å. In the second Li1+ site, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with eight equivalent LiSi4 tetrahedra, corners with eight MgSi4 tetrahedra, edges with two equivalent LiLi4Si4 tetrahedra, and edges with four equivalent MgSi4 tetrahedra. All Li–Si bond lengths are 2.75 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Si4- atoms. All Li–Si bond lengths are 3.03 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with sixteen LiLi4Si4 tetrahedra and edges with six equivalent MgSi4 tetrahedra. All Mg–Si bond lengths are 2.78 Å. In the second Mg2+ site, Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight LiLi4Si4 tetrahedra, corners with eight equivalent MgSi4 tetrahedra, edges with two equivalent MgSi4 tetrahedra, and edges with four equivalent LiSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. Si4- is bonded in a distorted body-centered cubic geometry to seven Li1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗